CID 71301176

102262-92-0

Structural Information

Molecular Formula
C26H46N2O4
SMILES
CC[N+]1(CCCCC1)CC(COC2=CC=C(C=C2)OCC(C[N+]3(CCCCC3)CC)O)O
InChI
InChI=1S/C26H46N2O4/c1-3-27(15-7-5-8-16-27)19-23(29)21-31-25-11-13-26(14-12-25)32-22-24(30)20-28(4-2)17-9-6-10-18-28/h11-14,23-24,29-30H,3-10,15-22H2,1-2H3/q+2
InChIKey
YAJBWKIDOISASJ-UHFFFAOYSA-N
Compound name
1-(1-ethylpiperidin-1-ium-1-yl)-3-[4-[3-(1-ethylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.34576 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.35304 217.1
[M+Na]+ 473.33498 213.7
[M-H]- 449.33848 218.1
[M+NH4]+ 468.37958 223.8
[M+K]+ 489.30892 198.8
[M+H-H2O]+ 433.34302 211.3
[M+HCOO]- 495.34396 221.8
[M+CH3COO]- 509.35961 212.7
[M+Na-2H]- 471.32043 218.4
[M]+ 450.34521 208.4
[M]- 450.34631 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.